Materials Data on ZnWO3 by Materials Project

doi:10.17188/1320839

Title: Materials Data on ZnWO3 by Materials Project

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Abstract

WZnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight WO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two W4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mvc-4013

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; ZnWO3; O-W-Zn

OSTI Identifier:: 1320839

DOI:: https://doi.org/10.17188/1320839

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                    The Materials Project. Materials Data on ZnWO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320839.

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                    The Materials Project. Materials Data on ZnWO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320839

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                    The Materials Project. 2020.  
"Materials Data on ZnWO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320839.  https://www.osti.gov/servlets/purl/1320839. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1320839,

  title        = {Materials Data on ZnWO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WZnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight WO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two W4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom.},

  doi          = {10.17188/1320839},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1320839

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